#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103324
loop_
_publ_author_name
'Huang, Xiao-Chun'
'Luo, Wei'
'Shen, Yu-Feng'
'Lin, Xin-Jian'
'Li, Dan'
_publ_section_title
;
 A metal-organic framework containing discrete single-walled nanotubes
 based on curved trinuclear [Cu3(micro3-O)(micro-OH)(triazolate)2]+
 building blocks.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3995
_journal_page_last               3997
_journal_paper_doi               10.1039/b808240e
_journal_year                    2008
_chemical_formula_sum            'C15 H34 Cl2 Cu9 N21 O17.5'
_chemical_formula_weight         1431.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.5396(3)
_cell_length_b                   12.5396(3)
_cell_length_c                   13.9133(6)
_cell_measurement_reflns_used    7249
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.38
_cell_volume                     1894.65(10)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13763
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    5.188
_exptl_absorpt_correction_T_max  0.4088
_exptl_absorpt_correction_T_min  0.2715
_exptl_absorpt_correction_type   'empirical used sadabs'
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1170
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+2.8920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                1111
_reflns_number_total             1170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808240e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_original_formula_sum        'C15 H34 Cl2 Cu9 N21 O17.50'
_cod_database_code               7103324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21767(3) 0.42678(4) 0.14391(3) 0.01916(18) Uani 1 1 d . . .
Cu2 Cu -0.04254(5) 0.38933(5) 0.2500 0.01784(19) Uani 1 2 d S . .
Cl1 Cl 0.3333 0.6667 0.09952(9) 0.0207(3) Uani 1 3 d S . .
O1 O 0.3263(3) 0.4418(3) 0.2500 0.0212(7) Uani 1 2 d S . .
H1 H 0.3885 0.5141 0.2500 0.025 Uiso 1 2 d SR . .
O2 O 0.1355(3) 0.4622(3) 0.2500 0.0153(6) Uani 1 2 d S . .
N1 N -0.0905(2) 0.3033(2) -0.03810(19) 0.0219(6) Uani 1 1 d . . .
N2 N -0.0345(2) 0.3753(3) 0.10896(19) 0.0210(6) Uani 1 1 d . . .
N3 N 0.0633(2) 0.3748(2) 0.06607(19) 0.0216(6) Uani 1 1 d . . .
C1 C -0.1233(3) 0.3323(3) 0.0449(2) 0.0232(7) Uani 1 1 d . . .
H1A H -0.2006 0.3232 0.0560 0.028 Uiso 1 1 calc R . .
C2 C 0.0259(3) 0.3311(3) -0.0213(2) 0.0233(7) Uani 1 1 d . . .
H2A H 0.0749 0.3208 -0.0662 0.028 Uiso 1 1 calc R . .
C3 C -0.2351(4) 0.4496(4) 0.2500 0.0187(9) Uani 1 2 d S . .
O3 O -0.1448(3) 0.5572(3) 0.2500 0.0331(8) Uani 1 2 d S . .
H3A H -0.0807 0.5548 0.2500 0.050 Uiso 0.67 2 calc SPR . .
N4 N -0.2162(3) 0.3524(3) 0.2500 0.0173(7) Uani 1 2 d S . .
O1W O 0.0000 0.0000 0.4466(13) 0.086(4) Uani 0.50 3 d SPU . 1
H1WA H -0.0624 0.0017 0.4247 0.104 Uiso 0.17 1 d PR . 1
H1WB H -0.0215 -0.0737 0.4617 0.104 Uiso 0.17 1 d PR . 1
O2W O -0.0621(15) 0.1771(14) 0.2500 0.089(4) Uani 0.50 2 d SPU A 2
H2WA H -0.0523 0.1433 0.2995 0.106 Uiso 0.50 1 d PR A 2
O3W O 0.1079(14) 0.1940(14) 0.1805(14) 0.071(4) Uani 0.25 1 d PU B 3
H3WA H 0.0409 0.1826 0.1560 0.085 Uiso 0.25 1 d PR B 3
H3WB H 0.0968 0.1265 0.2039 0.085 Uiso 0.25 1 d PR B 3
O4W O 0.219(2) 0.108(2) 0.2911(19) 0.117(8) Uani 0.25 1 d PU . 4
H4WA H 0.1935 0.0720 0.2374 0.141 Uiso 0.25 1 d PR . 4
H4WB H 0.2506 0.1855 0.2831 0.141 Uiso 0.25 1 d PR . 4
O5W O 0.069(6) 0.106(5) 0.550(4) 0.15(2) Uani 0.13 1 d PU . 5
H5WA H 0.1449 0.1294 0.5554 0.184 Uiso 0.13 1 d PR . 5
H5WB H 0.0322 0.0668 0.6001 0.184 Uiso 0.13 1 d PR . 5
O6W O 0.064(4) 0.197(3) 0.2500 0.118(11) Uani 0.25 2 d SPU C 6
H6WA H 0.0065 0.2136 0.2500 0.141 Uiso 0.25 2 d SPR C 6
H6WB H 0.0545 0.1540 0.3002 0.141 Uiso 0.13 1 d PR C 6
O7W O 0.032(3) -0.075(3) 0.390(2) 0.152(10) Uani 0.25 1 d PU D 7
H7WA H -0.0432 -0.1257 0.3784 0.182 Uiso 0.25 1 d PR D 7
H7WB H 0.0565 -0.0136 0.3524 0.182 Uiso 0.25 1 d PR D 7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 80.23(9) . . ?
O1 Cu1 N1 99.03(11) . 9 ?
O2 Cu1 N1 178.91(11) . 9 ?
O1 Cu1 N3 161.04(11) . . ?
O2 Cu1 N3 87.11(10) . . ?
N1 Cu1 N3 93.80(11) 9 . ?
O1 Cu1 Cl1 96.08(10) . . ?
O2 Cu1 Cl1 88.28(9) . . ?
N1 Cu1 Cl1 91.01(8) 9 . ?
N3 Cu1 Cl1 97.60(8) . . ?
O1 Cu1 Cu1 40.89(7) . 10_556 ?
O2 Cu1 Cu1 41.60(6) . 10_556 ?
N1 Cu1 Cu1 137.90(8) 9 10_556 ?
N3 Cu1 Cu1 122.40(7) . 10_556 ?
Cl1 Cu1 Cu1 103.33(3) . 10_556 ?
O2 Cu2 N2 86.79(8) . . ?
O2 Cu2 N2 86.79(8) . 10_556 ?
N2 Cu2 N2 165.88(17) . 10_556 ?
O2 Cu2 N4 167.60(14) . . ?
N2 Cu2 N4 94.48(8) . . ?
N2 Cu2 N4 94.48(8) 10_556 . ?
Cu1 Cl1 Cu1 114.85(2) 5_565 3_665 ?
Cu1 Cl1 Cu1 114.85(2) 5_565 . ?
Cu1 Cl1 Cu1 114.85(2) 3_665 . ?
Cu1 O1 Cu1 98.22(14) . 10_556 ?
Cu2 O2 Cu1 120.01(10) . . ?
Cu2 O2 Cu1 120.01(10) . 10_556 ?
Cu1 O2 Cu1 96.80(12) . 10_556 ?
C1 N1 C2 102.9(3) . . ?
C1 N1 Cu1 122.6(2) . 11 ?
C2 N1 Cu1 134.0(2) . 11 ?
C1 N2 N3 106.3(3) . . ?
C1 N2 Cu2 129.7(2) . . ?
N3 N2 Cu2 121.32(19) . . ?
C2 N3 N2 105.7(3) . . ?
C2 N3 Cu1 135.4(2) . . ?
N2 N3 Cu1 118.78(19) . . ?
N2 C1 N1 112.6(3) . . ?
N3 C2 N1 112.5(3) . . ?
O3 C3 N4 119.9(4) . . ?
O3 C3 N4 119.6(4) . 3_565 ?
N4 C3 N4 120.5(4) . 3_565 ?
C3 N4 C3 119.5(4) . 8_456 ?
C3 N4 Cu2 117.1(3) . . ?
C3 N4 Cu2 123.4(3) 8_456 . ?
O5W O5W O5W 68(5) 11_556 9_556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.953(2) . ?
Cu1 O2 1.9739(19) . ?
Cu1 N1 1.984(3) 9 ?
Cu1 N3 2.021(3) . ?
Cu1 Cl1 2.6778(5) . ?
Cu1 Cu1 2.9522(7) 10_556 ?
Cu2 O2 1.944(3) . ?
Cu2 N2 1.977(3) . ?
Cu2 N2 1.977(3) 10_556 ?
Cu2 N4 1.987(4) . ?
Cl1 Cu1 2.6778(5) 5_565 ?
Cl1 Cu1 2.6778(5) 3_665 ?
O1 Cu1 1.953(2) 10_556 ?
O2 Cu1 1.9739(19) 10_556 ?
N1 C1 1.336(4) . ?
N1 C2 1.341(4) . ?
N1 Cu1 1.984(3) 11 ?
N2 C1 1.314(4) . ?
N2 N3 1.366(4) . ?
N3 C2 1.319(4) . ?
C3 O3 1.256(6) . ?
C3 N4 1.353(6) . ?
C3 N4 1.372(6) 3_565 ?
N4 C3 1.372(6) 8_456 ?
O1W O1W 1.49(4) 7_556 ?
O4W O4W 1.14(5) 10_556 ?
O5W O5W 1.81(9) 11_556 ?
O5W O5W 1.81(9) 9_556 ?
